Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone

Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.

Keywords:

Ni(II) binuclear complexes / X-ray structure / Ferromagnetic coupling / broken symmetry DFT / Double-hybrid functionals / Energy Decomposition Analysis / DFT / exchange coupling / crystal water / double end-on azido bridge

Source:
Polyhedron, 2020, 191, 114802-

Publisher:

Elsevier

Funding / projects:

Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
Slovenian Research Agency (P1-0175)
Slovenian Research Agency (P2-0348)

Note:

This is the peer-reviewed, authors’ version of the article: Keškić, T.; Jagličić, Z.; Pevec, A.; Čobeljić, B.; Radanović, D.; Gruden, M.; Turel, I.; Anđelković, K.; Brčeski, I.; Zlatar, M. Synthesis, X-Ray Structures and Magnetic Properties of Ni(II) Complexes of Heteroaromatic Hydrazone. Polyhedron 2020, 191, 114802. https://doi.org/10.1016/j.poly.2020.114802

DOI: 10.1016/j.poly.2020.114802

ISSN: 0277-5387

WoS: 000583325200007

Scopus: 2-s2.0-85091795591

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TY  - JOUR
AU  - Keškić, Tanja
AU  - Jagličić, Zvonko
AU  - Pevec, Andrej
AU  - Čobeljić, Božidar
AU  - Radanović, Dušanka
AU  - Gruden, Maja
AU  - Turel, Iztok
AU  - Anđelković, Katarina K.
AU  - Brčeski, Ilija
AU  - Zlatar, Matija
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4296
AB  - Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.
PB  - Elsevier
T2  - Polyhedron
T1  - Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone
VL  - 191
SP  - 114802
DO  - 10.1016/j.poly.2020.114802
ER  -

@article{
author = "Keškić, Tanja and Jagličić, Zvonko and Pevec, Andrej and Čobeljić, Božidar and Radanović, Dušanka and Gruden, Maja and Turel, Iztok and Anđelković, Katarina K. and Brčeski, Ilija and Zlatar, Matija",
year = "2020",
abstract = "Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.",
publisher = "Elsevier",
journal = "Polyhedron",
title = "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone",
volume = "191",
pages = "114802",
doi = "10.1016/j.poly.2020.114802"
}

Keškić, T., Jagličić, Z., Pevec, A., Čobeljić, B., Radanović, D., Gruden, M., Turel, I., Anđelković, K. K., Brčeski, I.,& Zlatar, M.. (2020). Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone. in Polyhedron
Elsevier., 191, 114802.
https://doi.org/10.1016/j.poly.2020.114802

Keškić T, Jagličić Z, Pevec A, Čobeljić B, Radanović D, Gruden M, Turel I, Anđelković KK, Brčeski I, Zlatar M. Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone. in Polyhedron. 2020;191:114802.
doi:10.1016/j.poly.2020.114802 .

Keškić, Tanja, Jagličić, Zvonko, Pevec, Andrej, Čobeljić, Božidar, Radanović, Dušanka, Gruden, Maja, Turel, Iztok, Anđelković, Katarina K., Brčeski, Ilija, Zlatar, Matija, "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone" in Polyhedron, 191 (2020):114802,
https://doi.org/10.1016/j.poly.2020.114802 . .